(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone

C87H93F2N27O4 — CID 161315075

IUPAC(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cnc(NC2CC3CCC2N(C(=O)c2cccc(C)c2-n2nccn2)C3)cn1.Cc1cnc(NC2CC3CCC2N(C(=O)c2cccc(F)c2-c2ncccn2)C3)cn1.Cc1cnc(NC2CC3CCC2N(C(=O)c2cccc(F)c2-n2nccn2)C3)cn1.Cc1cnc(NC2CC3CCC2N(C(=O)c2ccccc2-n2nccn2)C3)cn1
InChIInChI=1S/C23H23FN6O.C22H25N7O.C21H22FN7O.C21H23N7O/c1-14-11-28-20(12-27-14)29-18-10-15-6-7-19(18)30(13-15)23(31)16-4-2-5-17(24)21(16)22-25-8-3-9-26-22;1-14-4-3-5-17(21(14)29-25-8-9-26-29)22(30)28-13-16-6-7-19(28)18(10-16)27-20-12-23-15(2)11-24-20;1-13-10-24-19(11-23-13)27-17-9-14-5-6-18(17)28(12-14)21(30)15-3-2-4-16(22)20(15)29-25-7-8-26-29;1-14-11-23-20(12-22-14)26-17-10-15-6-7-19(17)27(13-15)21(29)16-4-2-3-5-18(16)28-24-8-9-25-28/h2-5,8-9,11-12,15,18-19H,6-7,10,13H2,1H3,(H,28,29);3-5,8-9,11-12,16,18-19H,6-7,10,13H2,1-2H3,(H,24,27);2-4,7-8,10-11,14,17-18H,5-6,9,12H2,1H3,(H,24,27);2-5,8-9,11-12,15,17,19H,6-7,10,13H2,1H3,(H,23,26)
InChIKeyVJJRZCDXPNAJLO-UHFFFAOYSA-N
MW1618.88 g/mol
LogP11.35
Rot. Bonds16

About (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone

(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 161315075) has the molecular formula C87H93F2N27O4 and a molecular weight of 1618.88 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID161315075
Molecular FormulaC87H93F2N27O4
Molecular Weight1618.88 g/mol
Exact Mass1617.79
IUPAC Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cnc(NC2CC3CCC2N(C(=O)c2cccc(C)c2-n2nccn2)C3)cn1.Cc1cnc(NC2CC3CCC2N(C(=O)c2cccc(F)c2-c2ncccn2)C3)cn1.Cc1cnc(NC2CC3CCC2N(C(=O)c2cccc(F)c2-n2nccn2)C3)cn1.Cc1cnc(NC2CC3CCC2N(C(=O)c2ccccc2-n2nccn2)C3)cn1
InChIInChI=1S/C23H23FN6O.C22H25N7O.C21H22FN7O.C21H23N7O/c1-14-11-28-20(12-27-14)29-18-10-15-6-7-19(18)30(13-15)23(31)16-4-2-5-17(24)21(16)22-25-8-3-9-26-22;1-14-4-3-5-17(21(14)29-25-8-9-26-29)22(30)28-13-16-6-7-19(28)18(10-16)27-20-12-23-15(2)11-24-20;1-13-10-24-19(11-23-13)27-17-9-14-5-6-18(17)28(12-14)21(30)15-3-2-4-16(22)20(15)29-25-7-8-26-29;1-14-11-23-20(12-22-14)26-17-10-15-6-7-19(17)27(13-15)21(29)16-4-2-3-5-18(16)28-24-8-9-25-28/h2-5,8-9,11-12,15,18-19H,6-7,10,13H2,1H3,(H,28,29);3-5,8-9,11-12,16,18-19H,6-7,10,13H2,1-2H3,(H,24,27);2-4,7-8,10-11,14,17-18H,5-6,9,12H2,1H3,(H,24,27);2-5,8-9,11-12,15,17,19H,6-7,10,13H2,1H3,(H,23,26)
InChIKeyVJJRZCDXPNAJLO-UHFFFAOYSA-N
XLogP11.35
TPSA350.39 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001618.88
LogP ≤ 511.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Analyze (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 161099683
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 175896503
carbon dioxide;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)-3-pyridinyl]methanone
CID 157287520
[3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 126748060
[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone;(2-fluoro-6-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(5-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 159541182
(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-(4-methylanilino)-2-azabicyclo[2.2.1]heptan-2-yl]methanone;1H-indazol-7-yl-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;1H-indol-7-yl-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 161082948
[3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 140702375
[(1S,2R,4R)-2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 90412060
N-[(1R,2S)-2-[(5-methylpyrazin-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
CID 118317054
[(1S,4R,6R)-6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118876552
[6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 140702454
[2-(3-fluoro-2-pyridinyl)-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 175790675

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 161315075) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1cnc(NC2CC3CCC2N(C(=O)c2cccc(C)c2-n2nccn2)C3)cn1.Cc1cnc(NC2CC3CCC2N(C(=O)c2cccc(F)c2-c2ncccn2)C3)cn1.Cc1cnc(NC2CC3CCC2N(C(=O)c2cccc(F)c2-n2nccn2)C3)cn1.Cc1cnc(NC2CC3CCC2N(C(=O)c2ccccc2-n2nccn2)C3)cn1.
What is the InChIKey of (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is VJJRZCDXPNAJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O.C22H25N7O.C21H22FN7O.C21H23N7O/c1-14-11-28-20(12-27-14)29-18-10-15-6-7-19(18)30(13-15)23(31)16-4-2-5-17(24)21(16)22-25-8-3-9-26-22;1-14-4-3-5-17(21(14)29-25-8-9-26-29)22(30)28-13-16-6-7-19(28)18(10-16)27-20-12-23-15(2)11-24-20;1-13-10-24-19(11-23-13)27-17-9-14-5-6-18(17)28(12-14)21(30)15-3-2-4-16(22)20(15)29-25-7-8-26-29;1-14-11-23-20(12-22-14)26-17-10-15-6-7-19(17)27(13-15)21(29)16-4-2-3-5-18(16)28-24-8-9-25-28/h2-5,8-9,11-12,15,18-19H,6-7,10,13H2,1H3,(H,28,29);3-5,8-9,11-12,16,18-19H,6-7,10,13H2,1-2H3,(H,24,27);2-4,7-8,10-11,14,17-18H,5-6,9,12H2,1H3,(H,24,27);2-5,8-9,11-12,15,17,19H,6-7,10,13H2,1H3,(H,23,26).
What are the key properties of (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 1618.88 g/mol, XLogP of 11.35, 16 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 161315075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).